N-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 425187
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(C(Nc1cc(OC)ccc1)CC)NCCc1ccc(cc1)O
• Canonical SMILES: COc1cccc(c1)NC(C(=O)NCCc1ccc(cc1)O)CC
• InChI: InChI=1S/C19H24N2O3/c1-3-18(21-15-5-4-6-17(13-15)24-2)19(23)20-12-11-14-7-9-16(22)10-8-14/h4-10,13,18,21-22H,3,11-12H2,1-2H3,(H,20,23)
• InChIKey: QNZZUHQXQLJWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.504587
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9837275
• LogD (pH = 7.4): 2.980543
• Log P: 2.983925
• 摩尔折射率: 95.8849 cm^3
• 极化性: 36.43992 Å^3

Provided by Chembridge

• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 3
• Log P: 2.91
• LOG S: -3.5